GENERAL INFO

Title: 000034239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1567.11431728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 0.5448 -0.0186 0.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9190 -114.8485 -114.4657 0.0345 14.7799 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -1567.11434067 Eh
Zero-point correction 0.194953 Eh
Thermal correction to Energy 0.210944 Eh
Thermal correction to Enthalpy 0.211888 Eh
Thermal correction to Gibbs Free Energy 0.150095 Eh
Sum of electronic and zero-point Energies -1566.919388 Eh
Sum of electronic and thermal Energies -1566.903396 Eh
Sum of electronic and thermal Enthalpies -1566.902452 Eh
Sum of electronic and thermal Free Energies -1566.964246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.5448 -0.0193 0.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2804 -114.4080 -113.1042 0.0364 -16.6912 0.0218

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